Chemical ID: 7421369

CCOC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccccc4O
Chemical ID:
7421369
Name [?]:
7-(4-ethoxycarbonylphenyl)-2-(2-hydroxyphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCOC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccccc4O
InChi [?]:
InChI=1/C22H20N2O7/c1-2-31-22(30)11-7-9-12(10-8-11)24-19(26)15-16(20(24)27)18(21(28)29)23-17(15)13-5-3-4-6-14(13)25/h3-10,15-18,23,25H,2H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,26,29,7,11,8,10,6,9,25,30,15,19,16,18,13,20,22,4,17,12,31,14,21,23,24,5,3/E:(7,8)(9,10)(28,29)/rA:31cCCOCOCCCCCCNCOCCNCCCOCOOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s15s18;s12s19;d20;s18;d22;s22;s16;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N2O7
All Atoms:51
Heavy Atoms:31
Chiral Atoms:4
ZAP Information [?]
Total:9.12836
Area:622.336
Solvation:-6.43004
Coulombic:-92.7884
Bond Count [?]
All:34
Single:24
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:424.403
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:1.13
LogP (Chemaxon):-0.97

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Descriptor Annotations

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